Structure and Vibrational Spectroscopy of 2-Methylallyl Alcohol

The intramolecular O−H…πhydrogen bond has garnered significant research interest in recent decades.In this work,we utilized the infrared(IR)-vacuum-ultraviolet(VUV)nonresonant ionization detected IR spectroscopy(NRID-IR)method to study the molecular structure of neutral and cationic 2-methylallyl alcohol(MAA,CH_(2)=C(CH_(3))−CH_(2)−OH).Density functional theory calculations revealed five stable neutral and three stable cationic MAA conformers,respectively.Two neutral MAA conformers are expected to have an O−H…πintramolecular hydrogen bond interaction,based on the structural characterization that the OH group is directed toward the C=C double bond.The IR spectra of both neutral(2700−3700 cm^(−1))and cationic MAA(2500−7200 cm^(−1))were measured,and the anharmonic IR spectra were calculated at the B3LYP-D3(BJ)/def2-TZVPP level.The OH stretching vibration frequency of neutral MAA was observed at 3656 cm−1,slightly lower than those of methanol and ethanol.In contrast,the OH stretching vibration of cationic MAA was red-shifted by about 140 cm^(−1)compared to neutral MAA.The interaction region indicator and natural bond orbital analysis suggest that the O−H…πinteraction in neutral MAA is weak,and may not play a major role in stabilizing the neutral MAA.

Stability analysis for natural slope by kinematical approach

The stability of natural slope was analyzed on the basis of limit analysis. The sliding model of a kind of natural slope was presented. A new kinematically admissible velocity field for the new sliding model was constructed. The stability factor formulation by the upper bound theorem leads to a classical nonlinear programming problem, when the external work rate and internal energy dissipation were solved, and the constraint condition of the programming problem was given. The upper bound optimization problem can be solved efficiently by applying a nonlinear SQP algorithm, and stability factor was obtained, which agrees well with previous achievements.

Mw9 Tohoku earthquake in 2011 in Japan:precursors uncovered by natural time analysis

This paper reviews the precursory phenomena of the 2011 Mw9 Tohoku earthquake in Japan that emerge solely when we analyze the seismicity data in a new time domain termed natural time. If we do not consider this analysis, important precursory changes cannot be identified and hence are missed. Natural time analysis has the privilege that enables the introduction of an order parameter of seismicity. In this frame, we find that the fluctuations of this parameter exhibit an unprecedented characteristic change, i.e., an evident minimum, approximately two months before Tohoku earthquake, which strikingly is almost simultaneous with unique anomalous geomagnetic field variations recorded mainly on the z component. This is consistent with our finding that such a characteristic change in seismicity appears when a seismic electric signal （SES） activity of the VAN method （from the initials of Varotsos, Alexopoulos, Nomicos） initiates, and provides a direct confirmation of the physical interconnection between SES and seismicity.

Natural Bond Orbital(NBO)Population Analysis,First Order Hyperpolarizabilities and Thermodynamic Properties of Cyclohexanone

The molecular structure of cyclohexanone was calculated by the B3LYP density functional model with 6-31G(d,p)and 6-311++G(d,p)basis set by Gaussian program.The results from natural bond orbital(NBO)analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule.The electron density based local reactivity descriptors such as Fukui functions were calculated.The dipole moment(μ)and polarizability(α),anisotropy polarizability(Δα)and first order hyperpolarizability(βtot)of the molecule have been reported.Thermodynamic properties of the title compound were calculated at different temperatures.

CONFORMATION ANALYSIS OF TUNICAMYCIN V AND ITS NATURAL SUBSTRATE

Conformation analysis of the model compounds for tunicamycin V and its natural donor substrate, UDP-N-acetylglucose, is performed to reveal the detail of the inhibition process.

NUMERICAL ANALYSIS AND VISUALIZATION OF NATURAL GAS JET WITH MULTI-POINT INJECTION SYSTEM

Aiming at the change in intake air flow caused by the injection of natural gas in intake manifold if one simply replaces the gasoline injector with natural gas injector with the installing position of injector in intake manifold unchanged, and also the reflection of gas toward intake manifold inlet resulted from the impingement between the injected large volumetric natural gas jet and intake valve, an impulsively started natural gas jet injected from a gas injector is characterized as a three-dimensional unsteady compressible viscous turbulent flow, based on which its transient development process is numerically analyzed using general-purpose CFD codes. The predicted velocity vector maps show a vortex, which indicates the occurrence of an unsteady state jet region, is formed downstream of the jet. A schlieren apparatus is utilized to get several groups of visible schlieren photographs of natural gas jets. In the experiment, photographs of natural gas jets taken by a CCD camera are laid in a portrait processor where the shapes, tip penetration distance and injection angles of the gas jets are investigated. Comparisons between predicted results and measurements indicate an excellent agreement between simulations and experimental results.

The Superconductivity in Fe-Based Family of Superconductors and Its Electronic Structure Analysis in Presence of Dopants Rh and Pd

The discovered in 2008 Fe-based superconductors (SC) are a paramagnetic semimetal at ambient temperature and in some cases they become superconductor upon doping. In spite of so many years since its discovery it is still not known the mechanism that leads to superconductivity. The electronic structure study is used for determining key features of the SC mechanism in these materials. The calculations were performed using the modern suite of programs MOLPRO 2021. We performed quantum calculations of a cluster embedded in a background charge distribution that represents the infinite crystal. The Natural Population Analysis was used for determining the charge and spin distribution in the studied materials. As follows from our results, the possible mechanism for superconductivity corresponds to the RVB theory proposed by Anderson for high Tc superconductivity in cuprates.

Determination of Active Components in a Natural Herb with Near Infrared Spectroscopy Based on Artificial Neural Networks

The non-linear relationships between the contents of ginsenoside Rg 1, Rb 1, Rd and Panax notoginseng saponins(PNS) in Panax notoginseng root herb and the near infrared(NIR) diffuse reflectance spectra of the herb were established by means of artificial neural networks(ANNs). Four three-layered perception feed-forward networks were trained with an error back-propagation algorithm. The significant principal components of the NIR spectral data matrix were utilized as the input of the networks. The networks architecture and parameters were selected so as to offer less prediction errors. Relative prediction errors for Rg 1, Rb 1, Rd and PNS obtained with the optimum ANN models were 8.99%, 6.54%, 8.29%, and 5.17%, respectively, which were superior to those obtained with PLSR methods. It is verified that ANN is a suitable approach to model this complex non-linearity. The developed method is fast, non-destructive and accurate and it provides a new efficient approach for determining the active components in the complex system of natural herbs.

Identifying the occurrence time of an impending major earthquake:a review

The procedure through which the occurrence time of an impending major earthquake can be determined is reviewed in the light of the recent advances. This can be achieved by analyzing in natural time the seismicity in the candidate area. To apply this general procedure, we need two important elements： first, to know when we should start the analysis, i.e., set the natural time equal to zero. This is the time at which the system enters the critical stage. Second a reliable estimation of the candidate epicentral area. If geoelectrical measurements are taken and the VAN method （after the initials of the three researchers Varotsos, Alexopoulos and Nomicos）is applied, both these elements become available upon the recording of a precursory Seismic Electric Signals （SES） activity, because its initiation marks the time when the system enters the critical stage, and in addition the SES data enable the determination of the epicentral area of the impending mainshock. On the other hand, if geoelectrical data are lacking, we make use of the following two recent findings by means of natural time analysis： First, the fluctuations of the order parameter of seismicity in a large area exhibit a minimum a few months before a major earthquake almost simultaneously with the initiation of an SES activity. Second, a spatiotemporal study of this minimum unveils an estimate of the epicentral area of the impending major earthquake. Two examples are given that refer to the strongest earthquakes that occurred in Greece and Japan during the last 3 decades, i.e., the Mw6.9 earthquake in southwestern Greece on 14 February 2008 and the Mw9.0 Tohoku earthquake in Japan on 11 March 2011.

Theoretical Study on the Photodegradation Mechanism of Pyrethroid Insecticide Fenvalerate in Water

The photodegradation mechanism of fenvalerate in water has been investigated by density functional theory（DFT）.The geometries of reactants,transition states,intermediates and products are optimized at the B3LYP/6-31G＊ level.The calculated results indicate that the reaction process mainly includes the nucleophilic attack and the substitution reaction by hydroxyl radical to the carbonyl group.By vibrational frequency analysis and intrinsic reaction coordinate（IRC） method,the transition state and its reaction pathway are confirmed.Moreover,the changes of natural population analysis（NPA）,calculated using the Natural bond orbital（NBO） method,are analyzed along with the degradation reaction which can explain the variation of chemical bonds.Additionally,the solvent effect is also investigated and the results show that the reaction preferably takes place in water.

Assessment of structural damage using natural frequency changes

The present paper develops a new method for damage localization and severity estimation based on the employment of modal strain energy. This method is able to determine the damage locations and estimate their severities, requiring only the information about the changes of a few lower natural frequencies. First, a damage quantification method is formulated and iterative approach is adopted for determining the damage extent. Then a damage localization algorithm is proposed, in which a damage indicator is formulated where unity value corresponds to the true damage scenario. Finally, numerical studies and model tests are conducted to demonstrate the effectiveness of the developed algorithm.

Vibration of axially moving beam supported by viscoelastic foundation

In this paper, transverse vibration of an axially moving beam supported by a viscoelastic foundation is analyzed by a complex modal analysis method. The equation of motion is developed based on the generalized Hamilton＇s principle. Eigenvalues and eigenfunctions are semi-analytically obtained. The governing equation is represented in a canonical state space form, which is defined by two matrix differential operators. The orthogonality of the eigenfunctions and the adjoint eigenfunctions is used to decouple the system in the state space. The responses of the system to arbitrary external excitation and initial conditions are expressed in the modal expansion. Numerical examples are presented to illustrate the proposed approach. The effects of the foundation parameters on free and forced vibration are examined.

Measuring Social Vulnerability to Natural Hazards in Beijing-Tianjin-Hebei Region,China

Social vulnerability in this study represents the differences between the capacity to cope with natural hazards and disaster losses suffered within and between places.The assessment of social vulnerability has been recognized as a critical step in understanding natural hazard risks and enhancing effective response capabilities.This article presents an initial study of the social vulnerability of the Beijing-Tianjin-Hebei(B-T-H) Region in China.The goal is to replicate and test the applicability of the United States Social Vulnerability Index(So VI) method in a Chinese cultural context.Thirty-nine variables adapted from the So VI were collected in relation to two aspects:socioeconomic vulnerability and built environment vulnerability.Using factor analysis,seven factors were extracted from the variable set:the structure of social development,the level of economic and government financial strength,social justice and poverty,family structure,the intensity of space development,the status of residential housing and transportation,and building structure.Factor scores were summed to get the final So VI scores and the most and least vulnerable units were identified and mapped.The highest social vulnerability is concentrated in the northwest of the study area.The least socially vulnerable areas are mainly distributed in the Beijing,Tianjin and Shijiazhuang core urban peripheral and central city areas of the prefecture-level cities.The results show that this method is a useful tool for revealing places that have a high level of vulnerability,in other words,areas which are more likely to face significant challenges in coping with a large-scale event.These findings could provide a scientific basis for policy making and the implementation of disaster prevention and mitigation in China.

Optimal control of natural resources in mining industry

The paper focuses on the optimal control of natural resources in mining industry. The purpose is to pro- pose an optimal extraction series of these resources during the lifetime of the Mine＇s maintenance. Fol- lowing the proposed optimal control model, a sensitivity analysis has been performed that includes the interest rate impact on the optimal solution. This study shows that the increasing of the interest rate sti- mulates faster extraction of the resources. The discounting factor induces that the resource has to be extracted faster hut this effect is counterbalanced by the diminishing returns of the annual cash flow. At higher parameters of ＂alpha＂ close to one of the power function about 80% from the whole resource will be extracted during the first 4 years of object/mine maintenance. An existence of unique positive root with respect to return of investment has been proposed and proved by two ways： by the ＂method of chords＂ and by using specialized software.

Density Functional Theoretical Study on the Reaction Mechanism of HOCO and Its Radical

In this paper, the reaction mechanism of HOCO with its radical has been investigated deeply by density functional theory（DFT）, while the geometries and harmonic vibration frequencies of the reactants, intermediates, transition states and products have been calculated at the B3LYP/6-311＋＋G＊＊ level. The CCSD（T）/cc-p VQZ method was used to further calculate the single-point energy of each stationary point along the reaction channel. The result shows that channels（b） and（d） via carbon-carbon intermediates are competing with the ones（e）,（f）,（i） and（l） through carbon-oxygen intermediates, and the six channels are dominant for the title reaction to produce HCOOH and CO2. The result also indicates that the hydrogen abstraction from the HOCO radical can be performed quickly by the self-interaction of HOCO in the absence of other radicals or atoms, which indirectly proves for the first time that the ground-state cis-HOCO radical is not decomposed by the tunneling effect. In addition, the charges of natural population analysis（NPA） and the variation of chemical bonds have been analyzed by the Natural Bond Orbital（NBO） method along with the important reaction path.

Quantum Study on the Hydrogen Bonding Interaction of Luteolin-(CH_3OH)_n

The optimized geometries and vibration frequencies of luteolin,methanol and luteolin-（CH3OH）n complexes have been investigated by density functional theory using B3LYP method.Four stable luteolin-CH3OH complexes,six stable luteolin-（CH3OH）2 complexes and four stable luteolin-（CH3OH）3 complexes have been obtained.The theories of atoms in molecules（AIM） and natural bond orbital（NBO） have been used to analyze the hydrogen bonds of these compounds,and their interaction energies corrected by basis set superposition error are between-8.046 and-76.124 kJ/mol.The calculation results indicate strong hydrogen bonding interactions in the luteolin-（CH3OH）n complexes.Then the nuclear magnetic resonance（NMR） and electronic absorption spectrum of luteolin have been calculated,and the results are in agreement with the experimental data.

Identifying the occurrence time of an impending mainshock:a very recent case

The procedure by means of which the occurrence time of an impending mainshock can be identified by analyzing in natural time the seismicity in the candidate area subsequent to the recording of a precursory seismic electric signals（SES） activity is reviewed. Here, we report the application of this procedure to an MW5.4 mainshock that occurred in Greece on 17 November 2014. This mainshock（which is pretty rare since it is the strongest in that area for more than half a century） was preceded by an SES activity recorded on 27 July 2014, and the results of the natural time analysis reveal that the system approached the critical point（mainshock occurrence） early in the morning on 15 November 2014.

Quantitative Method of the Structural Damage Identification of Gas Explosion Based on Case Study:The Shanxi “11. 23” Explosion Investigation

In order to present a retrospective analysis of exposition accidents using input data from investigation processes,data from a specific accident was examined,in which we analyzed possible involved gas species（ liquefied petroleum gas; nature gas） and computed their concentrations and distributions based on the interactions between the structures and the effects of the explosion. In this study,5 scenarios were created to analyze the impact effect. Moreover,a coupling algorithm was put into practice,with a practical outflow boundary and joint strength are applied. Finally,the damage effects of each scenario were simulated. Our experimental results showed significant differences in the 5 scenarios concerning the damage effects on the building structures. The results from scenario 3 agree with the accident characteristics,demonstrating the effectiveness of our proposed modeling method. Our proposed method reflects gas properties,species and the concentration and distribution,and the simulated results validates the root cause,process,and consequences of accidental explosions. Furthermore,this method describes the evolution process of explosions in different building structures. Significantly,our model demonstrates the quantatative explosion effect of factors like gas species,gas volumes,and distributions of gases on explosion results. In this study,a feasible,effective,and quantitative method for structure safety is defined,which is helpful to accelerate the development of safer site regulations.

A novel approach to investigate effect of magnetic field on dynamic properties of natural rubber based isotropic thick magnetorheological elastomers in shear mode

The preparation of natural rubber based isotropic thick magnetorheological elastomers(MRE) was focused on by varying the percentage volume concentration of carbonyl iron powder and developing a test set up to test the dynamic properties. Effect of magnetic field on the damping ratio was studied on the amplification region of the transmissibility curve. The viscoelastic dynamic damping nature of the elastomer was also studied by analyzing the force-displacement hysteresis graphs. The results show that MR effect increases with the increase in magnetic field as well as carbonyl iron powder particle concentration. It is observed that softer matrix material produces more MR effect. A maximum of 125% improvement in the loss factor is observed for the MRE with 25% carbonyl iron volume concentration. FEMM simulation shows that as carbonyl iron particle distribution becomes denser, MR effect is improved. FEMM analysis also reveals that if the distance between the adjacent iron particles are reduced from 20 μm to 10 μm, a 40% increase in stored energy is observed.